REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1dn2_1_B DATA FIRST_RESID 237 DATA SEQUENCE GPSVFLFPPK PKDTLMISRT PEVTcVVVDV SHENPEVKFN WYVDGVEVHN DATA SEQUENCE AKTKPREEQY NSTYRVVSVL TVLHQDWLNG KEYKcKVSNK ALPAPIEKTI DATA SEQUENCE SKAKGQPREP QVYTLPPSRE EMTKNQVSLT cLVKGFYPSD IAVEWESNGQ DATA SEQUENCE PENNYKTTPP VLDSDGSFFL YSKLTVDKSR WQQGNVFScS VMHEALHNHY DATA SEQUENCE TQKSLSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 237 G HA2 0.000 nan 3.960 nan 0.000 0.244 237 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 237 G C 0.000 174.893 174.900 -0.012 0.000 0.946 237 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 238 P HA 0.492 nan 4.420 nan 0.000 0.270 238 P C -0.302 176.963 177.300 -0.059 0.000 1.223 238 P CA -0.074 63.012 63.100 -0.023 0.000 0.785 238 P CB 1.075 32.754 31.700 -0.036 0.000 0.923 239 S N -0.065 115.594 115.700 -0.067 0.000 2.568 239 S HA 0.622 5.096 4.470 0.006 0.000 0.293 239 S C -0.776 173.646 174.600 -0.298 0.000 1.089 239 S CA -0.618 57.466 58.200 -0.194 0.000 0.945 239 S CB 1.464 64.573 63.200 -0.152 0.000 1.077 239 S HN 0.132 nan 8.310 nan 0.000 0.485 240 V N 2.426 122.015 119.914 -0.541 0.000 2.680 240 V HA 0.653 4.777 4.120 0.006 0.000 0.309 240 V C -1.578 174.021 176.094 -0.824 0.000 1.052 240 V CA -0.612 61.413 62.300 -0.459 0.000 0.908 240 V CB 1.329 32.998 31.823 -0.256 0.000 1.001 240 V HN 0.807 nan 8.190 nan 0.000 0.431 241 F N 4.137 124.070 119.950 -0.028 0.000 2.562 241 F HA 0.609 5.139 4.527 0.006 0.000 0.319 241 F C -0.585 175.023 175.800 -0.321 0.000 1.154 241 F CA -0.656 57.218 58.000 -0.209 0.000 0.931 241 F CB 1.850 40.752 39.000 -0.163 0.000 1.198 241 F HN 0.261 nan 8.300 nan 0.000 0.444 242 L N 4.894 125.957 121.223 -0.266 0.000 2.280 242 L HA 0.616 4.960 4.340 0.006 0.000 0.287 242 L C -1.396 175.288 176.870 -0.311 0.000 1.023 242 L CA -0.651 54.096 54.840 -0.154 0.000 0.819 242 L CB 0.096 42.136 42.059 -0.032 0.000 1.212 242 L HN 0.349 nan 8.230 nan 0.000 0.420 243 F N 6.555 126.585 119.950 0.134 0.000 2.443 243 F HA 0.638 5.169 4.527 0.006 0.000 0.335 243 F C -1.814 173.993 175.800 0.010 0.000 1.104 243 F CA -1.878 56.166 58.000 0.073 0.000 1.013 243 F CB 1.057 40.078 39.000 0.036 0.000 1.136 243 F HN 0.430 nan 8.300 nan 0.000 0.470 244 P HA 0.222 nan 4.420 nan 0.000 0.276 244 P C -2.705 174.417 177.300 -0.296 0.000 1.261 244 P CA -1.498 61.537 63.100 -0.108 0.000 0.800 244 P CB 0.525 32.266 31.700 0.069 0.000 1.066 245 P HA 0.157 nan 4.420 nan 0.000 0.274 245 P C -0.265 176.794 177.300 -0.402 0.000 1.246 245 P CA -0.207 62.560 63.100 -0.556 0.000 0.795 245 P CB 0.483 31.704 31.700 -0.799 0.000 1.006 246 K N 1.691 121.922 120.400 -0.282 0.000 2.326 246 K HA 0.110 4.434 4.320 0.006 0.000 0.275 246 K C -1.696 174.792 176.600 -0.187 0.000 1.018 246 K CA -1.461 54.715 56.287 -0.185 0.000 0.962 246 K CB -0.416 32.001 32.500 -0.138 0.000 0.953 246 K HN 0.245 nan 8.250 nan 0.000 0.475 247 P HA -0.156 nan 4.420 nan 0.000 0.215 247 P C 0.831 178.081 177.300 -0.084 0.000 1.157 247 P CA 1.551 64.593 63.100 -0.097 0.000 0.874 247 P CB 0.263 31.924 31.700 -0.065 0.000 0.790 248 K N -0.844 119.520 120.400 -0.061 0.000 2.209 248 K HA -0.142 4.182 4.320 0.006 0.000 0.204 248 K C 1.385 177.970 176.600 -0.024 0.000 1.048 248 K CA 1.367 57.637 56.287 -0.028 0.000 0.940 248 K CB -0.460 32.031 32.500 -0.014 0.000 0.729 248 K HN 0.164 nan 8.250 nan 0.000 0.451 249 D N -0.447 119.907 120.400 -0.076 0.000 2.234 249 D HA -0.092 4.552 4.640 0.006 0.000 0.205 249 D C 1.913 178.150 176.300 -0.105 0.000 0.962 249 D CA 1.360 55.306 54.000 -0.090 0.000 0.855 249 D CB -0.071 40.622 40.800 -0.179 0.000 0.951 249 D HN 0.335 nan 8.370 nan 0.000 0.500 250 T N -1.841 112.636 114.554 -0.127 0.000 3.035 250 T HA 0.077 4.431 4.350 0.006 0.000 0.259 250 T C 2.055 176.863 174.700 0.181 0.000 1.078 250 T CA 0.224 62.281 62.100 -0.070 0.000 1.132 250 T CB -0.258 68.530 68.868 -0.133 0.000 0.900 250 T HN 0.088 nan 8.240 nan 0.000 0.480 251 L N -0.435 120.837 121.223 0.082 0.000 2.375 251 L HA 0.417 4.761 4.340 0.006 0.000 0.215 251 L C 1.041 178.066 176.870 0.258 0.000 1.108 251 L CA 0.309 55.208 54.840 0.099 0.000 0.830 251 L CB -0.230 41.803 42.059 -0.044 0.000 0.959 251 L HN 0.229 nan 8.230 nan 0.000 0.457 252 M N -0.099 119.601 119.600 0.166 0.000 2.149 252 M HA 0.151 4.635 4.480 0.006 0.000 0.342 252 M C 0.624 176.929 176.300 0.007 0.000 1.068 252 M CA -0.343 55.001 55.300 0.072 0.000 0.991 252 M CB 2.630 35.253 32.600 0.037 0.000 1.596 252 M HN -0.092 nan 8.290 nan 0.000 0.439 253 I N 2.282 122.752 120.570 -0.168 0.000 2.756 253 I HA -0.154 4.019 4.170 0.006 0.000 0.262 253 I C 1.943 177.955 176.117 -0.175 0.000 1.225 253 I CA 1.509 62.584 61.300 -0.375 0.000 1.472 253 I CB 0.105 37.930 38.000 -0.291 0.000 1.094 253 I HN 0.760 nan 8.210 nan 0.000 0.454 254 S N -0.314 115.341 115.700 -0.075 0.000 2.593 254 S HA 0.222 4.695 4.470 0.006 0.000 0.217 254 S C 0.922 175.528 174.600 0.010 0.000 0.966 254 S CA -0.360 57.818 58.200 -0.036 0.000 0.914 254 S CB -0.194 62.979 63.200 -0.045 0.000 0.776 254 S HN 0.313 nan 8.310 nan 0.000 0.523 255 R N -0.021 120.524 120.500 0.074 0.000 2.919 255 R HA 0.572 4.916 4.340 0.006 0.000 0.260 255 R C -1.110 175.268 176.300 0.129 0.000 1.067 255 R CA -0.644 55.503 56.100 0.078 0.000 1.003 255 R CB 1.401 31.729 30.300 0.047 0.000 1.192 255 R HN 0.018 nan 8.270 nan 0.000 0.488 256 T N 3.739 118.293 114.554 0.000 0.000 2.912 256 T HA 0.276 4.630 4.350 0.006 0.000 0.326 256 T C -2.350 172.234 174.700 -0.194 0.000 1.080 256 T CA -1.288 60.766 62.100 -0.077 0.000 1.000 256 T CB 1.272 70.107 68.868 -0.056 0.000 1.008 256 T HN 0.362 nan 8.240 nan 0.000 0.473 257 P HA 0.275 nan 4.420 nan 0.000 0.271 257 P C -0.684 176.400 177.300 -0.359 0.000 1.218 257 P CA -0.283 62.581 63.100 -0.393 0.000 0.780 257 P CB 0.964 32.333 31.700 -0.552 0.000 0.901 258 E N 0.237 120.217 120.200 -0.367 0.000 2.372 258 E HA 0.476 4.830 4.350 0.006 0.000 0.279 258 E C -1.496 174.898 176.600 -0.344 0.000 0.946 258 E CA -1.169 55.026 56.400 -0.341 0.000 0.769 258 E CB 1.371 30.916 29.700 -0.258 0.000 1.230 258 E HN 0.032 nan 8.360 nan 0.000 0.442 259 V N 1.562 121.275 119.914 -0.334 0.000 2.481 259 V HA 0.419 4.542 4.120 0.006 0.000 0.286 259 V C -0.316 175.784 176.094 0.011 0.000 1.042 259 V CA -0.357 61.841 62.300 -0.169 0.000 0.928 259 V CB 1.606 33.351 31.823 -0.130 0.000 0.986 259 V HN 0.793 nan 8.190 nan 0.000 0.462 260 T N 3.290 117.947 114.554 0.173 0.000 2.791 260 T HA 0.227 4.581 4.350 0.006 0.000 0.288 260 T C -0.465 174.481 174.700 0.410 0.000 0.999 260 T CA -0.248 62.004 62.100 0.253 0.000 0.952 260 T CB 0.971 69.941 68.868 0.170 0.000 0.938 260 T HN 0.743 nan 8.240 nan 0.000 0.444 261 c N 5.535 124.391 118.600 0.426 0.000 2.225 261 c HA 0.595 5.168 4.570 0.006 0.000 0.328 261 c C 0.157 174.433 174.090 0.310 0.000 1.187 261 c CA -0.376 56.133 56.329 0.300 0.000 1.665 261 c CB -1.742 40.834 42.510 0.110 0.000 2.253 261 c HN 0.731 nan 8.230 nan 0.000 0.497 262 V N 7.331 127.460 119.914 0.359 0.000 2.407 262 V HA 0.425 4.549 4.120 0.006 0.000 0.278 262 V C 0.003 176.278 176.094 0.302 0.000 1.037 262 V CA -0.311 62.206 62.300 0.362 0.000 0.900 262 V CB 1.487 33.604 31.823 0.490 0.000 0.983 262 V HN 0.630 nan 8.190 nan 0.000 0.459 263 V N 6.149 126.219 119.914 0.261 0.000 2.378 263 V HA 0.497 4.621 4.120 0.006 0.000 0.288 263 V C 0.061 176.254 176.094 0.164 0.000 1.016 263 V CA -0.511 61.886 62.300 0.162 0.000 0.840 263 V CB 1.563 33.452 31.823 0.111 0.000 0.994 263 V HN 0.756 nan 8.190 nan 0.000 0.431 264 V N 0.862 120.875 119.914 0.165 0.000 3.193 264 V HA 0.714 4.838 4.120 0.006 0.000 0.320 264 V C 0.385 176.546 176.094 0.111 0.000 1.112 264 V CA -0.723 61.679 62.300 0.170 0.000 1.026 264 V CB 1.429 33.400 31.823 0.247 0.000 1.128 264 V HN 0.772 nan 8.190 nan 0.000 0.452 265 D N -0.635 119.827 120.400 0.104 0.000 2.837 265 D HA -0.134 4.509 4.640 0.006 0.000 0.230 265 D C -0.014 176.322 176.300 0.059 0.000 1.152 265 D CA 0.999 55.043 54.000 0.073 0.000 0.736 265 D CB -1.412 39.426 40.800 0.062 0.000 1.084 265 D HN 0.652 nan 8.370 nan 0.000 0.429 266 V N 0.628 120.591 119.914 0.081 0.000 2.555 266 V HA 0.277 4.401 4.120 0.006 0.000 0.286 266 V C 1.228 177.368 176.094 0.077 0.000 1.044 266 V CA -0.163 62.189 62.300 0.087 0.000 1.026 266 V CB 1.610 33.513 31.823 0.133 0.000 0.981 266 V HN 0.366 nan 8.190 nan 0.000 0.480 267 S N 2.536 118.276 115.700 0.067 0.000 2.601 267 S HA 0.263 4.737 4.470 0.006 0.000 0.271 267 S C 0.778 175.410 174.600 0.053 0.000 1.305 267 S CA -0.306 57.930 58.200 0.059 0.000 1.022 267 S CB 0.712 63.944 63.200 0.053 0.000 0.940 267 S HN 0.694 nan 8.310 nan 0.000 0.525 268 H N 1.286 120.280 119.070 -0.127 0.000 2.457 268 H HA 0.065 4.625 4.556 0.006 0.000 0.294 268 H C 1.584 176.942 175.328 0.050 0.000 1.064 268 H CA 1.915 57.897 56.048 -0.109 0.000 1.330 268 H CB -0.000 29.634 29.762 -0.213 0.000 1.395 268 H HN 0.772 nan 8.280 nan 0.000 0.541 269 E N -0.488 119.792 120.200 0.133 0.000 2.230 269 E HA 0.042 4.396 4.350 0.006 0.000 0.192 269 E C 0.068 176.712 176.600 0.072 0.000 0.987 269 E CA 0.477 56.930 56.400 0.089 0.000 0.841 269 E CB 0.460 30.195 29.700 0.057 0.000 0.783 269 E HN 0.200 nan 8.360 nan 0.000 0.481 270 N N 0.023 118.767 118.700 0.072 0.000 2.722 270 N HA 0.088 4.832 4.740 0.006 0.000 0.242 270 N C -2.423 173.120 175.510 0.056 0.000 1.398 270 N CA -0.692 52.388 53.050 0.049 0.000 0.755 270 N CB 1.608 40.110 38.487 0.025 0.000 1.268 270 N HN -0.002 nan 8.380 nan 0.000 0.522 271 P HA 0.107 nan 4.420 nan 0.000 0.255 271 P C -0.312 176.985 177.300 -0.006 0.000 1.248 271 P CA 0.242 63.383 63.100 0.067 0.000 0.807 271 P CB 0.632 32.377 31.700 0.074 0.000 1.150 272 E N 0.478 120.672 120.200 -0.010 0.000 2.328 272 E HA 0.211 4.565 4.350 0.006 0.000 0.265 272 E C -0.339 176.229 176.600 -0.053 0.000 1.057 272 E CA 0.299 56.684 56.400 -0.024 0.000 0.916 272 E CB 0.297 29.988 29.700 -0.015 0.000 0.993 272 E HN -0.043 nan 8.360 nan 0.000 0.446 273 V N 4.106 123.974 119.914 -0.077 0.000 2.487 273 V HA 0.291 4.415 4.120 0.006 0.000 0.298 273 V C -0.067 175.882 176.094 -0.242 0.000 1.028 273 V CA -0.969 61.209 62.300 -0.203 0.000 0.860 273 V CB 1.756 33.406 31.823 -0.289 0.000 0.991 273 V HN 0.511 nan 8.190 nan 0.000 0.427 274 K N 3.952 124.189 120.400 -0.273 0.000 2.159 274 K HA 0.648 4.971 4.320 0.006 0.000 0.266 274 K C -1.636 174.776 176.600 -0.312 0.000 0.975 274 K CA -0.390 55.800 56.287 -0.162 0.000 0.865 274 K CB 0.977 33.437 32.500 -0.067 0.000 1.087 274 K HN 0.472 nan 8.250 nan 0.000 0.446 275 F N 2.292 122.249 119.950 0.011 0.000 2.495 275 F HA 0.357 4.888 4.527 0.006 0.000 0.327 275 F C -0.299 175.489 175.800 -0.020 0.000 1.103 275 F CA -0.797 57.185 58.000 -0.031 0.000 0.949 275 F CB 1.978 41.014 39.000 0.059 0.000 1.142 275 F HN 0.530 nan 8.300 nan 0.000 0.457 276 N N 2.333 121.069 118.700 0.060 0.000 2.448 276 N HA 0.356 5.100 4.740 0.006 0.000 0.279 276 N C -1.797 173.588 175.510 -0.209 0.000 1.025 276 N CA -0.584 52.438 53.050 -0.047 0.000 0.898 276 N CB 1.211 39.717 38.487 0.030 0.000 1.303 276 N HN 0.448 nan 8.380 nan 0.000 0.495 277 W N 2.170 123.257 121.300 -0.355 0.000 2.551 277 W HA 0.512 5.176 4.660 0.006 0.000 0.330 277 W C -0.656 175.501 176.519 -0.603 0.000 1.063 277 W CA -0.301 56.880 57.345 -0.274 0.000 1.222 277 W CB 0.813 30.202 29.460 -0.119 0.000 1.349 277 W HN 0.360 nan 8.180 nan 0.000 0.536 278 Y N 0.777 121.231 120.300 0.257 0.000 2.524 278 Y HA 0.618 5.171 4.550 0.006 0.000 0.347 278 Y C -0.532 175.421 175.900 0.087 0.000 1.005 278 Y CA -1.486 56.682 58.100 0.113 0.000 1.025 278 Y CB 1.813 40.300 38.460 0.046 0.000 1.275 278 Y HN -0.050 nan 8.280 nan 0.000 0.460 279 V N 2.702 122.691 119.914 0.126 0.000 2.398 279 V HA 0.264 4.388 4.120 0.006 0.000 0.282 279 V C -0.861 175.197 176.094 -0.060 0.000 1.014 279 V CA -1.099 61.144 62.300 -0.094 0.000 0.838 279 V CB 1.034 32.767 31.823 -0.150 0.000 1.018 279 V HN 0.955 nan 8.190 nan 0.000 0.432 280 D N 4.203 124.556 120.400 -0.078 0.000 2.800 280 D HA -0.188 4.456 4.640 0.006 0.000 0.232 280 D C 1.331 177.629 176.300 -0.003 0.000 1.137 280 D CA 1.817 55.787 54.000 -0.051 0.000 0.718 280 D CB -1.105 39.657 40.800 -0.064 0.000 1.084 280 D HN 1.322 nan 8.370 nan 0.000 0.432 281 G N -2.130 106.691 108.800 0.035 0.000 2.336 281 G HA2 -0.355 3.609 3.960 0.006 0.000 0.233 281 G HA3 -0.355 3.609 3.960 0.006 0.000 0.233 281 G C 0.416 175.417 174.900 0.167 0.000 1.053 281 G CA 0.136 45.257 45.100 0.034 0.000 0.625 281 G HN 0.681 nan 8.290 nan 0.000 0.511 282 V N 2.353 122.355 119.914 0.146 0.000 2.439 282 V HA 0.398 4.522 4.120 0.006 0.000 0.271 282 V C 0.816 177.010 176.094 0.166 0.000 1.040 282 V CA -0.014 62.375 62.300 0.148 0.000 1.002 282 V CB 1.394 33.260 31.823 0.072 0.000 1.000 282 V HN 0.485 nan 8.190 nan 0.000 0.477 283 E N 4.043 124.334 120.200 0.150 0.000 2.376 283 E HA 0.338 4.691 4.350 0.006 0.000 0.266 283 E C -0.365 176.071 176.600 -0.275 0.000 1.009 283 E CA -0.382 55.892 56.400 -0.210 0.000 0.902 283 E CB 1.180 30.723 29.700 -0.262 0.000 0.972 283 E HN 0.668 nan 8.360 nan 0.000 0.439 284 V N 2.122 121.808 119.914 -0.380 0.000 2.919 284 V HA 0.437 4.561 4.120 0.006 0.000 0.316 284 V C -0.431 175.332 176.094 -0.551 0.000 1.077 284 V CA -0.523 61.593 62.300 -0.307 0.000 0.977 284 V CB 1.710 33.474 31.823 -0.098 0.000 1.039 284 V HN 0.848 nan 8.190 nan 0.000 0.441 285 H N 1.056 120.110 119.070 -0.026 0.000 3.078 285 H HA 0.268 4.828 4.556 0.007 0.000 0.263 285 H C 1.078 176.375 175.328 -0.053 0.000 1.177 285 H CA 0.342 56.376 56.048 -0.024 0.000 1.128 285 H CB 0.189 29.945 29.762 -0.010 0.000 1.623 285 H HN 0.814 nan 8.280 nan 0.000 0.592 286 N N 1.073 119.761 118.700 -0.019 0.000 2.362 286 N HA 0.103 4.847 4.740 0.006 0.000 0.204 286 N C 0.333 175.748 175.510 -0.158 0.000 1.166 286 N CA 0.105 53.116 53.050 -0.065 0.000 0.831 286 N CB 0.332 38.779 38.487 -0.067 0.000 1.008 286 N HN 0.165 nan 8.380 nan 0.000 0.472 287 A N 0.850 123.538 122.820 -0.220 0.000 2.351 287 A HA 0.450 4.773 4.320 0.006 0.000 0.257 287 A C 0.041 177.517 177.584 -0.180 0.000 1.087 287 A CA -0.310 51.525 52.037 -0.338 0.000 0.798 287 A CB 0.680 19.333 19.000 -0.578 0.000 1.033 287 A HN 0.308 nan 8.150 nan 0.000 0.488 288 K N 0.522 120.807 120.400 -0.193 0.000 2.318 288 K HA 0.526 4.850 4.320 0.006 0.000 0.249 288 K C -1.066 175.455 176.600 -0.132 0.000 0.942 288 K CA -0.506 55.707 56.287 -0.123 0.000 0.808 288 K CB 2.170 34.603 32.500 -0.110 0.000 1.189 288 K HN 0.637 nan 8.250 nan 0.000 0.428 289 T N 2.497 116.999 114.554 -0.087 0.000 2.767 289 T HA 0.209 4.563 4.350 0.006 0.000 0.288 289 T C -0.099 174.567 174.700 -0.056 0.000 0.963 289 T CA -0.624 61.425 62.100 -0.084 0.000 1.019 289 T CB 0.706 69.571 68.868 -0.005 0.000 0.923 289 T HN 0.264 nan 8.240 nan 0.000 0.468 290 K N 3.644 124.011 120.400 -0.056 0.000 2.258 290 K HA 0.215 4.539 4.320 0.006 0.000 0.264 290 K C -1.995 174.590 176.600 -0.026 0.000 1.007 290 K CA -1.489 54.775 56.287 -0.039 0.000 0.941 290 K CB 0.250 32.731 32.500 -0.031 0.000 0.966 290 K HN 0.400 nan 8.250 nan 0.000 0.480 291 P HA -0.009 nan 4.420 nan 0.000 0.268 291 P C -0.610 176.664 177.300 -0.043 0.000 1.204 291 P CA 0.088 63.167 63.100 -0.035 0.000 0.768 291 P CB 0.567 32.249 31.700 -0.030 0.000 0.842 292 R N 2.070 122.522 120.500 -0.080 0.000 2.640 292 R HA 0.019 4.363 4.340 0.006 0.000 0.270 292 R C -0.177 176.062 176.300 -0.102 0.000 1.024 292 R CA 0.379 56.400 56.100 -0.133 0.000 1.085 292 R CB 0.189 30.314 30.300 -0.292 0.000 0.963 292 R HN 0.429 nan 8.270 nan 0.000 0.426 293 E N 2.119 122.286 120.200 -0.055 0.000 2.218 293 E HA 0.105 4.459 4.350 0.006 0.000 0.263 293 E C -1.604 175.032 176.600 0.060 0.000 0.879 293 E CA -0.659 55.741 56.400 -0.000 0.000 0.762 293 E CB 1.507 31.218 29.700 0.018 0.000 1.166 293 E HN 0.453 nan 8.360 nan 0.000 0.415 294 E N 2.463 122.674 120.200 0.018 0.000 2.324 294 E HA 0.014 4.368 4.350 0.006 0.000 0.271 294 E C 0.119 176.519 176.600 -0.333 0.000 1.028 294 E CA 0.357 56.699 56.400 -0.096 0.000 0.890 294 E CB 0.747 30.268 29.700 -0.297 0.000 1.004 294 E HN 0.346 nan 8.360 nan 0.000 0.431 295 Q N 3.510 123.187 119.800 -0.205 0.000 2.408 295 Q HA 0.011 4.355 4.340 0.006 0.000 0.205 295 Q C -0.047 175.944 176.000 -0.014 0.000 0.919 295 Q CA 0.186 55.941 55.803 -0.081 0.000 0.932 295 Q CB -0.085 28.668 28.738 0.026 0.000 1.058 295 Q HN 0.894 nan 8.270 nan 0.000 0.517 296 Y N 0.569 120.911 120.300 0.070 0.000 4.907 296 Y HA -0.270 4.284 4.550 0.006 0.000 0.246 296 Y C 0.657 176.563 175.900 0.009 0.000 0.968 296 Y CA 0.839 58.960 58.100 0.035 0.000 1.961 296 Y CB -2.056 36.423 38.460 0.031 0.000 1.487 296 Y HN 0.364 nan 8.280 nan 0.000 0.575 297 N N -0.358 118.393 118.700 0.085 0.000 2.338 297 N HA 0.250 4.994 4.740 0.006 0.000 0.251 297 N C 0.578 176.090 175.510 0.003 0.000 1.199 297 N CA 0.540 53.620 53.050 0.051 0.000 0.879 297 N CB 0.375 38.896 38.487 0.058 0.000 1.159 297 N HN 0.648 nan 8.380 nan 0.000 0.514 298 S N -2.451 113.221 115.700 -0.046 0.000 2.659 298 S HA -0.206 4.267 4.470 0.006 0.000 0.264 298 S C 0.069 174.662 174.600 -0.011 0.000 1.310 298 S CA 0.923 59.035 58.200 -0.147 0.000 1.262 298 S CB -2.919 60.212 63.200 -0.115 0.000 1.548 298 S HN 0.968 nan 8.310 nan 0.000 0.657 299 T N -1.336 113.252 114.554 0.057 0.000 2.901 299 T HA 0.759 5.113 4.350 0.006 0.000 0.293 299 T C -0.397 174.251 174.700 -0.086 0.000 1.084 299 T CA -0.854 61.255 62.100 0.016 0.000 1.008 299 T CB 1.550 70.442 68.868 0.040 0.000 1.170 299 T HN 0.397 nan 8.240 nan 0.000 0.509 300 Y N -0.169 120.100 120.300 -0.050 0.000 2.545 300 Y HA 0.701 5.254 4.550 0.006 0.000 0.324 300 Y C 0.876 176.763 175.900 -0.021 0.000 1.220 300 Y CA -1.468 56.569 58.100 -0.104 0.000 1.290 300 Y CB 1.687 40.044 38.460 -0.172 0.000 1.355 300 Y HN 0.606 nan 8.280 nan 0.000 0.516 301 R N 1.177 121.790 120.500 0.188 0.000 2.473 301 R HA 0.557 4.901 4.340 0.006 0.000 0.303 301 R C -2.404 173.964 176.300 0.114 0.000 1.002 301 R CA -0.419 55.764 56.100 0.138 0.000 0.884 301 R CB 1.122 31.490 30.300 0.113 0.000 1.173 301 R HN 0.502 nan 8.270 nan 0.000 0.464 302 V N 5.220 125.219 119.914 0.141 0.000 2.398 302 V HA 0.480 4.604 4.120 0.006 0.000 0.286 302 V C -0.331 175.914 176.094 0.251 0.000 1.026 302 V CA -0.632 61.769 62.300 0.167 0.000 0.868 302 V CB 1.741 33.673 31.823 0.182 0.000 0.982 302 V HN 0.470 nan 8.190 nan 0.000 0.443 303 V N 3.382 123.403 119.914 0.177 0.000 2.656 303 V HA 0.625 4.749 4.120 0.006 0.000 0.307 303 V C -0.162 175.887 176.094 -0.077 0.000 1.051 303 V CA -0.412 61.959 62.300 0.118 0.000 0.893 303 V CB 2.173 34.043 31.823 0.078 0.000 0.999 303 V HN 0.831 nan 8.190 nan 0.000 0.426 304 S N 2.743 118.308 115.700 -0.226 0.000 2.500 304 S HA 0.816 5.290 4.470 0.006 0.000 0.301 304 S C -1.062 173.512 174.600 -0.043 0.000 1.092 304 S CA -0.436 57.540 58.200 -0.374 0.000 1.030 304 S CB 1.656 64.271 63.200 -0.974 0.000 1.031 304 S HN 0.507 nan 8.310 nan 0.000 0.483 305 V N 5.187 125.009 119.914 -0.153 0.000 2.448 305 V HA 0.598 4.722 4.120 0.006 0.000 0.295 305 V C -0.747 175.078 176.094 -0.448 0.000 1.025 305 V CA -0.756 61.419 62.300 -0.208 0.000 0.859 305 V CB 1.451 33.176 31.823 -0.163 0.000 0.988 305 V HN 0.795 nan 8.190 nan 0.000 0.431 306 L N 4.473 125.302 121.223 -0.657 0.000 2.333 306 L HA 0.652 4.996 4.340 0.006 0.000 0.280 306 L C 0.295 176.880 176.870 -0.475 0.000 1.004 306 L CA 0.456 54.822 54.840 -0.791 0.000 0.820 306 L CB 2.027 43.253 42.059 -1.387 0.000 1.247 306 L HN 0.700 nan 8.230 nan 0.000 0.416 307 T N 4.553 118.903 114.554 -0.340 0.000 2.884 307 T HA 0.530 4.884 4.350 0.006 0.000 0.298 307 T C -0.197 174.379 174.700 -0.208 0.000 0.998 307 T CA -0.046 61.906 62.100 -0.248 0.000 1.124 307 T CB 0.963 69.727 68.868 -0.174 0.000 0.931 307 T HN 0.582 nan 8.240 nan 0.000 0.531 308 V N 1.908 121.697 119.914 -0.209 0.000 3.046 308 V HA 0.725 4.849 4.120 0.006 0.000 0.316 308 V C -0.709 175.349 176.094 -0.060 0.000 1.104 308 V CA -1.315 60.923 62.300 -0.103 0.000 1.006 308 V CB 1.467 33.170 31.823 -0.200 0.000 1.058 308 V HN 0.744 nan 8.190 nan 0.000 0.440 309 L N 2.013 123.278 121.223 0.070 0.000 2.292 309 L HA 0.485 4.829 4.340 0.006 0.000 0.284 309 L C 1.381 178.336 176.870 0.140 0.000 1.065 309 L CA -0.438 54.466 54.840 0.107 0.000 0.806 309 L CB 0.886 43.027 42.059 0.136 0.000 1.175 309 L HN 0.839 nan 8.230 nan 0.000 0.431 310 H N 0.494 119.617 119.070 0.089 0.000 2.289 310 H HA -0.253 4.306 4.556 0.006 0.000 0.294 310 H C 1.891 177.322 175.328 0.172 0.000 1.095 310 H CA 2.288 58.407 56.048 0.119 0.000 1.256 310 H CB 0.053 29.868 29.762 0.088 0.000 1.359 310 H HN 0.622 nan 8.280 nan 0.000 0.487 311 Q N 0.142 120.103 119.800 0.269 0.000 2.167 311 Q HA -0.166 4.178 4.340 0.006 0.000 0.202 311 Q C 1.204 177.307 176.000 0.172 0.000 0.970 311 Q CA 1.456 57.372 55.803 0.189 0.000 0.855 311 Q CB 0.157 28.974 28.738 0.133 0.000 0.911 311 Q HN 0.472 nan 8.270 nan 0.000 0.438 312 D N -0.362 120.157 120.400 0.199 0.000 2.117 312 D HA -0.181 4.463 4.640 0.006 0.000 0.197 312 D C 1.273 177.732 176.300 0.265 0.000 0.987 312 D CA 0.835 54.958 54.000 0.205 0.000 0.829 312 D CB -0.438 40.513 40.800 0.251 0.000 0.961 312 D HN 0.450 nan 8.370 nan 0.000 0.460 313 W N 1.339 122.736 121.300 0.163 0.000 2.380 313 W HA -0.106 4.557 4.660 0.006 0.000 0.317 313 W C 1.700 178.276 176.519 0.095 0.000 1.196 313 W CA 0.702 58.138 57.345 0.152 0.000 1.307 313 W CB -0.494 28.978 29.460 0.021 0.000 1.157 313 W HN -0.050 nan 8.180 nan 0.000 0.483 314 L N 1.446 122.764 121.223 0.159 0.000 2.261 314 L HA -0.263 4.081 4.340 0.006 0.000 0.216 314 L C 1.506 178.355 176.870 -0.035 0.000 1.114 314 L CA 1.163 56.025 54.840 0.037 0.000 0.777 314 L CB -0.984 41.154 42.059 0.133 0.000 0.910 314 L HN -0.005 nan 8.230 nan 0.000 0.440 315 N N 0.317 119.012 118.700 -0.009 0.000 2.383 315 N HA 0.050 4.794 4.740 0.006 0.000 0.192 315 N C 1.235 176.703 175.510 -0.070 0.000 1.141 315 N CA 0.894 53.934 53.050 -0.017 0.000 0.851 315 N CB 0.545 39.044 38.487 0.019 0.000 0.976 315 N HN 0.361 nan 8.380 nan 0.000 0.465 316 G N 0.836 109.537 108.800 -0.164 0.000 2.160 316 G HA2 -0.309 3.655 3.960 0.006 0.000 0.244 316 G HA3 -0.309 3.655 3.960 0.006 0.000 0.244 316 G C -0.085 174.721 174.900 -0.158 0.000 1.022 316 G CA -0.104 44.876 45.100 -0.200 0.000 0.741 316 G HN 0.306 nan 8.290 nan 0.000 0.508 317 K N 0.441 120.762 120.400 -0.131 0.000 2.326 317 K HA 0.352 4.676 4.320 0.006 0.000 0.275 317 K C 0.438 176.911 176.600 -0.213 0.000 1.018 317 K CA -0.068 56.122 56.287 -0.162 0.000 0.962 317 K CB 0.835 33.229 32.500 -0.176 0.000 0.953 317 K HN 0.408 nan 8.250 nan 0.000 0.475 318 E N 2.218 122.285 120.200 -0.222 0.000 2.197 318 E HA 0.147 4.501 4.350 0.006 0.000 0.281 318 E C -1.114 175.359 176.600 -0.213 0.000 0.995 318 E CA -0.474 55.856 56.400 -0.116 0.000 0.808 318 E CB 0.873 30.547 29.700 -0.043 0.000 1.093 318 E HN 0.338 nan 8.360 nan 0.000 0.394 319 Y N 1.845 122.252 120.300 0.178 0.000 2.328 319 Y HA 0.274 4.827 4.550 0.006 0.000 0.337 319 Y C 0.360 176.404 175.900 0.239 0.000 0.966 319 Y CA -0.594 57.670 58.100 0.274 0.000 1.136 319 Y CB 1.337 40.022 38.460 0.376 0.000 1.170 319 Y HN 0.218 nan 8.280 nan 0.000 0.470 320 K N 3.166 123.770 120.400 0.340 0.000 2.270 320 K HA 0.645 4.969 4.320 0.006 0.000 0.255 320 K C -1.508 175.149 176.600 0.095 0.000 0.936 320 K CA -0.601 55.804 56.287 0.196 0.000 0.809 320 K CB 1.498 34.090 32.500 0.153 0.000 1.131 320 K HN 0.818 nan 8.250 nan 0.000 0.427 321 c N 4.922 123.420 118.600 -0.171 0.000 2.319 321 c HA 0.494 5.068 4.570 0.006 0.000 0.323 321 c C -0.760 173.180 174.090 -0.249 0.000 1.277 321 c CA -0.688 55.307 56.329 -0.557 0.000 1.517 321 c CB 0.142 42.120 42.510 -0.888 0.000 2.206 321 c HN 0.963 nan 8.230 nan 0.000 0.486 322 K N 5.081 125.383 120.400 -0.164 0.000 2.235 322 K HA 0.699 5.023 4.320 0.006 0.000 0.266 322 K C -1.326 175.186 176.600 -0.148 0.000 0.980 322 K CA -0.427 55.814 56.287 -0.076 0.000 0.849 322 K CB 1.278 33.820 32.500 0.071 0.000 1.098 322 K HN 0.620 nan 8.250 nan 0.000 0.445 323 V N 3.575 123.377 119.914 -0.187 0.000 2.357 323 V HA 0.320 4.444 4.120 0.006 0.000 0.284 323 V C -0.743 175.214 176.094 -0.229 0.000 1.018 323 V CA -0.640 61.479 62.300 -0.302 0.000 0.841 323 V CB 1.518 33.163 31.823 -0.296 0.000 0.991 323 V HN 0.818 nan 8.190 nan 0.000 0.437 324 S N 5.168 120.722 115.700 -0.244 0.000 2.503 324 S HA 0.659 5.133 4.470 0.006 0.000 0.301 324 S C -0.564 173.937 174.600 -0.164 0.000 1.087 324 S CA -0.771 57.335 58.200 -0.158 0.000 1.042 324 S CB 1.649 64.787 63.200 -0.104 0.000 1.043 324 S HN 0.815 nan 8.310 nan 0.000 0.489 325 N N 0.815 119.447 118.700 -0.113 0.000 2.504 325 N HA 0.200 4.944 4.740 0.006 0.000 0.268 325 N C 0.057 175.534 175.510 -0.055 0.000 1.184 325 N CA -0.519 52.478 53.050 -0.088 0.000 0.875 325 N CB 1.362 39.795 38.487 -0.090 0.000 1.630 325 N HN 0.406 nan 8.380 nan 0.000 0.486 326 K N 0.875 121.252 120.400 -0.037 0.000 2.152 326 K HA -0.077 4.247 4.320 0.006 0.000 0.206 326 K C 1.398 177.985 176.600 -0.021 0.000 1.048 326 K CA 1.806 58.079 56.287 -0.024 0.000 0.933 326 K CB -0.052 32.440 32.500 -0.013 0.000 0.721 326 K HN 0.556 nan 8.250 nan 0.000 0.447 327 A N 0.548 123.356 122.820 -0.021 0.000 2.259 327 A HA 0.045 4.369 4.320 0.006 0.000 0.208 327 A C 0.225 177.793 177.584 -0.027 0.000 1.201 327 A CA 0.237 52.264 52.037 -0.018 0.000 0.824 327 A CB 0.079 19.073 19.000 -0.010 0.000 0.838 327 A HN 0.053 nan 8.150 nan 0.000 0.485 328 L N 1.044 122.245 121.223 -0.037 0.000 2.294 328 L HA 0.380 4.723 4.340 0.006 0.000 0.283 328 L C -1.107 175.739 176.870 -0.039 0.000 1.015 328 L CA -1.833 52.981 54.840 -0.044 0.000 0.831 328 L CB 1.492 43.513 42.059 -0.063 0.000 1.217 328 L HN 0.034 nan 8.230 nan 0.000 0.420 329 P HA -0.099 nan 4.420 nan 0.000 0.216 329 P C -0.087 177.194 177.300 -0.032 0.000 1.153 329 P CA 0.954 64.037 63.100 -0.028 0.000 0.858 329 P CB 0.507 32.192 31.700 -0.026 0.000 0.789 330 A N -0.821 121.975 122.820 -0.039 0.000 2.515 330 A HA 0.635 4.959 4.320 0.006 0.000 0.298 330 A C -2.909 174.642 177.584 -0.054 0.000 1.059 330 A CA -1.774 50.237 52.037 -0.042 0.000 0.698 330 A CB 0.613 19.590 19.000 -0.039 0.000 1.289 330 A HN -0.142 nan 8.150 nan 0.000 0.404 331 P HA 0.226 nan 4.420 nan 0.000 0.265 331 P C -0.784 176.469 177.300 -0.079 0.000 1.187 331 P CA 0.441 63.498 63.100 -0.071 0.000 0.766 331 P CB 0.291 31.957 31.700 -0.056 0.000 0.820 332 I N 2.622 123.132 120.570 -0.100 0.000 2.359 332 I HA 0.251 4.424 4.170 0.006 0.000 0.294 332 I C 0.597 176.649 176.117 -0.109 0.000 0.987 332 I CA -0.273 60.963 61.300 -0.107 0.000 1.225 332 I CB 1.084 39.006 38.000 -0.130 0.000 1.366 332 I HN 0.254 nan 8.210 nan 0.000 0.466 333 E N 6.270 126.412 120.200 -0.097 0.000 2.224 333 E HA 0.463 4.817 4.350 0.006 0.000 0.265 333 E C -1.171 175.377 176.600 -0.087 0.000 0.878 333 E CA -1.062 55.284 56.400 -0.089 0.000 0.759 333 E CB 2.289 31.943 29.700 -0.077 0.000 1.164 333 E HN 0.276 nan 8.360 nan 0.000 0.414 334 K N 1.654 122.002 120.400 -0.087 0.000 2.318 334 K HA 0.565 4.888 4.320 0.006 0.000 0.249 334 K C -0.785 175.802 176.600 -0.021 0.000 0.942 334 K CA -0.687 55.559 56.287 -0.067 0.000 0.808 334 K CB 2.318 34.762 32.500 -0.094 0.000 1.189 334 K HN 0.423 nan 8.250 nan 0.000 0.428 335 T N 2.279 116.840 114.554 0.012 0.000 2.886 335 T HA 0.696 5.050 4.350 0.006 0.000 0.292 335 T C -0.316 174.442 174.700 0.098 0.000 1.012 335 T CA -0.716 61.423 62.100 0.066 0.000 0.982 335 T CB 0.858 69.750 68.868 0.041 0.000 1.018 335 T HN 0.594 nan 8.240 nan 0.000 0.451 336 I N -0.192 120.488 120.570 0.182 0.000 2.827 336 I HA 0.930 5.104 4.170 0.006 0.000 0.298 336 I C -0.445 175.847 176.117 0.293 0.000 1.235 336 I CA -0.682 60.747 61.300 0.214 0.000 1.021 336 I CB 2.460 40.602 38.000 0.237 0.000 1.259 336 I HN 0.723 nan 8.210 nan 0.000 0.427 337 S N 2.108 117.909 115.700 0.169 0.000 2.661 337 S HA 0.513 4.986 4.470 0.006 0.000 0.268 337 S C -1.005 173.393 174.600 -0.337 0.000 1.162 337 S CA -1.174 56.960 58.200 -0.110 0.000 0.817 337 S CB 1.058 64.198 63.200 -0.099 0.000 1.141 337 S HN 0.998 nan 8.310 nan 0.000 0.477 338 K N 0.315 120.215 120.400 -0.834 0.000 2.336 338 K HA 0.488 4.811 4.320 0.006 0.000 0.262 338 K C 0.349 176.841 176.600 -0.179 0.000 0.992 338 K CA 0.127 56.090 56.287 -0.541 0.000 0.927 338 K CB 0.238 32.316 32.500 -0.704 0.000 0.956 338 K HN 0.862 nan 8.250 nan 0.000 0.495 339 A N 3.486 126.271 122.820 -0.057 0.000 2.488 339 A HA 0.106 4.430 4.320 0.006 0.000 0.249 339 A C -0.582 177.056 177.584 0.090 0.000 1.083 339 A CA 0.033 52.092 52.037 0.036 0.000 0.768 339 A CB 0.099 19.119 19.000 0.033 0.000 1.017 339 A HN 0.687 nan 8.150 nan 0.000 0.496 340 K N 1.195 121.667 120.400 0.119 0.000 2.249 340 K HA 0.557 4.881 4.320 0.006 0.000 0.280 340 K C 0.259 176.991 176.600 0.220 0.000 1.033 340 K CA 0.645 57.005 56.287 0.121 0.000 0.946 340 K CB 1.195 33.729 32.500 0.056 0.000 1.005 340 K HN 1.152 nan 8.250 nan 0.000 0.469 341 G N 1.529 110.445 108.800 0.195 0.000 2.322 341 G HA2 -0.087 3.877 3.960 0.006 0.000 0.289 341 G HA3 -0.087 3.877 3.960 0.006 0.000 0.289 341 G C -1.608 173.363 174.900 0.119 0.000 1.687 341 G CA -1.014 44.125 45.100 0.064 0.000 0.944 341 G HN 0.534 nan 8.290 nan 0.000 0.718 342 Q N 1.251 121.047 119.800 -0.007 0.000 2.263 342 Q HA 0.265 4.609 4.340 0.006 0.000 0.289 342 Q C -1.980 174.138 176.000 0.196 0.000 1.061 342 Q CA -0.881 54.963 55.803 0.069 0.000 0.927 342 Q CB 0.484 29.232 28.738 0.018 0.000 1.154 342 Q HN 0.233 nan 8.270 nan 0.000 0.378 343 P HA 0.095 nan 4.420 nan 0.000 0.271 343 P C -1.251 176.224 177.300 0.292 0.000 1.216 343 P CA 0.314 63.622 63.100 0.346 0.000 0.771 343 P CB 0.676 32.516 31.700 0.232 0.000 0.864 344 R N 1.686 122.402 120.500 0.360 0.000 2.621 344 R HA 0.275 4.619 4.340 0.006 0.000 0.292 344 R C -0.157 176.276 176.300 0.221 0.000 0.969 344 R CA -0.873 55.374 56.100 0.246 0.000 0.887 344 R CB 1.908 32.332 30.300 0.207 0.000 1.180 344 R HN 0.482 nan 8.270 nan 0.000 0.450 345 E N 5.080 125.371 120.200 0.150 0.000 2.366 345 E HA 0.089 4.443 4.350 0.006 0.000 0.266 345 E C -1.938 174.675 176.600 0.021 0.000 1.015 345 E CA -1.591 54.864 56.400 0.092 0.000 0.906 345 E CB 0.708 30.459 29.700 0.084 0.000 0.979 345 E HN 0.212 nan 8.360 nan 0.000 0.443 346 P HA 0.028 nan 4.420 nan 0.000 0.275 346 P C -1.295 175.929 177.300 -0.125 0.000 1.227 346 P CA -0.031 63.023 63.100 -0.076 0.000 0.781 346 P CB 0.814 32.337 31.700 -0.296 0.000 0.906 347 Q N 1.044 120.755 119.800 -0.147 0.000 2.290 347 Q HA 0.463 4.807 4.340 0.006 0.000 0.259 347 Q C -0.648 175.003 176.000 -0.583 0.000 0.941 347 Q CA -0.823 54.762 55.803 -0.363 0.000 0.912 347 Q CB 1.658 30.207 28.738 -0.314 0.000 1.244 347 Q HN 0.227 nan 8.270 nan 0.000 0.441 348 V N 3.792 123.317 119.914 -0.649 0.000 2.384 348 V HA 0.383 4.507 4.120 0.006 0.000 0.287 348 V C -1.225 174.533 176.094 -0.560 0.000 1.020 348 V CA -0.783 61.204 62.300 -0.522 0.000 0.850 348 V CB 0.294 31.913 31.823 -0.340 0.000 0.987 348 V HN 0.616 nan 8.190 nan 0.000 0.436 349 Y N 1.907 122.177 120.300 -0.050 0.000 2.338 349 Y HA 0.558 5.112 4.550 0.006 0.000 0.333 349 Y C 0.751 176.658 175.900 0.012 0.000 0.968 349 Y CA -1.126 56.965 58.100 -0.013 0.000 1.123 349 Y CB 1.839 40.299 38.460 0.001 0.000 1.165 349 Y HN 0.676 nan 8.280 nan 0.000 0.452 350 T N 2.436 117.096 114.554 0.176 0.000 2.856 350 T HA 0.750 5.104 4.350 0.006 0.000 0.292 350 T C -0.487 174.327 174.700 0.190 0.000 0.980 350 T CA -0.709 61.494 62.100 0.172 0.000 1.091 350 T CB 0.666 69.633 68.868 0.166 0.000 0.936 350 T HN 0.486 nan 8.240 nan 0.000 0.503 351 L N 4.399 125.733 121.223 0.186 0.000 2.381 351 L HA 0.505 4.849 4.340 0.006 0.000 0.274 351 L C -2.249 174.646 176.870 0.040 0.000 0.988 351 L CA -2.498 52.417 54.840 0.126 0.000 0.824 351 L CB 2.299 44.441 42.059 0.137 0.000 1.263 351 L HN 0.463 nan 8.230 nan 0.000 0.410 352 P HA 0.252 nan 4.420 nan 0.000 0.274 352 P C -2.635 174.514 177.300 -0.252 0.000 1.246 352 P CA -1.383 61.590 63.100 -0.210 0.000 0.795 352 P CB -0.028 31.687 31.700 0.024 0.000 1.006 353 P HA 0.029 nan 4.420 nan 0.000 0.272 353 P C 0.244 177.448 177.300 -0.160 0.000 1.230 353 P CA 0.049 62.956 63.100 -0.321 0.000 0.788 353 P CB 0.392 31.813 31.700 -0.464 0.000 0.949 354 S N 0.494 116.131 115.700 -0.105 0.000 2.593 354 S HA 0.043 4.517 4.470 0.006 0.000 0.269 354 S C 1.570 176.156 174.600 -0.023 0.000 1.334 354 S CA -0.508 57.663 58.200 -0.048 0.000 1.015 354 S CB 0.133 63.306 63.200 -0.044 0.000 0.912 354 S HN 0.480 nan 8.310 nan 0.000 0.541 355 R N 1.801 122.305 120.500 0.006 0.000 2.091 355 R HA -0.109 4.235 4.340 0.006 0.000 0.238 355 R C 1.668 177.975 176.300 0.010 0.000 1.136 355 R CA 2.090 58.204 56.100 0.024 0.000 0.959 355 R CB -0.388 29.929 30.300 0.028 0.000 0.856 355 R HN 0.808 nan 8.270 nan 0.000 0.437 356 E N -0.075 120.123 120.200 -0.003 0.000 2.265 356 E HA -0.224 4.130 4.350 0.006 0.000 0.196 356 E C 1.672 178.263 176.600 -0.016 0.000 0.996 356 E CA 1.145 57.540 56.400 -0.008 0.000 0.832 356 E CB -0.020 29.672 29.700 -0.014 0.000 0.756 356 E HN 0.497 nan 8.360 nan 0.000 0.491 357 E N 0.324 120.507 120.200 -0.029 0.000 2.371 357 E HA -0.087 4.267 4.350 0.006 0.000 0.194 357 E C 1.305 177.889 176.600 -0.027 0.000 1.012 357 E CA 0.203 56.577 56.400 -0.043 0.000 0.860 357 E CB 0.220 29.871 29.700 -0.081 0.000 0.811 357 E HN 0.068 nan 8.360 nan 0.000 0.502 358 M N 0.815 120.414 119.600 -0.001 0.000 2.763 358 M HA -0.056 4.428 4.480 0.006 0.000 0.244 358 M C 1.436 177.753 176.300 0.028 0.000 1.065 358 M CA 1.122 56.441 55.300 0.032 0.000 1.070 358 M CB -1.207 31.432 32.600 0.065 0.000 1.494 358 M HN 0.156 nan 8.290 nan 0.000 0.546 359 T N -4.245 110.315 114.554 0.010 0.000 3.040 359 T HA 0.248 4.602 4.350 0.006 0.000 0.266 359 T C 0.714 175.415 174.700 0.002 0.000 1.005 359 T CA -0.340 61.765 62.100 0.010 0.000 0.906 359 T CB 0.862 69.733 68.868 0.006 0.000 1.082 359 T HN 0.020 nan 8.240 nan 0.000 0.531 360 K N 1.699 122.096 120.400 -0.006 0.000 2.179 360 K HA 0.501 4.825 4.320 0.006 0.000 0.238 360 K C 1.107 177.702 176.600 -0.009 0.000 1.033 360 K CA -0.553 55.727 56.287 -0.013 0.000 0.926 360 K CB 0.315 32.798 32.500 -0.027 0.000 1.151 360 K HN 0.025 nan 8.250 nan 0.000 0.492 361 N N -0.070 118.623 118.700 -0.013 0.000 2.106 361 N HA -0.120 4.624 4.740 0.006 0.000 0.188 361 N C -0.354 175.148 175.510 -0.013 0.000 1.029 361 N CA 1.086 54.131 53.050 -0.008 0.000 0.848 361 N CB 0.242 38.722 38.487 -0.011 0.000 1.007 361 N HN 0.359 nan 8.380 nan 0.000 0.423 362 Q N 0.566 120.347 119.800 -0.032 0.000 2.377 362 Q HA 0.448 4.792 4.340 0.006 0.000 0.271 362 Q C -0.974 174.974 176.000 -0.086 0.000 1.077 362 Q CA -0.803 54.968 55.803 -0.053 0.000 0.820 362 Q CB 2.963 31.663 28.738 -0.062 0.000 1.347 362 Q HN 0.000 nan 8.270 nan 0.000 0.444 363 V N -1.281 118.558 119.914 -0.126 0.000 2.966 363 V HA 0.692 4.816 4.120 0.006 0.000 0.317 363 V C -0.267 175.669 176.094 -0.264 0.000 1.070 363 V CA -0.652 61.528 62.300 -0.200 0.000 1.008 363 V CB 1.822 33.479 31.823 -0.277 0.000 1.070 363 V HN 0.709 nan 8.190 nan 0.000 0.457 364 S N 2.962 118.489 115.700 -0.289 0.000 2.449 364 S HA 0.715 5.188 4.470 0.006 0.000 0.310 364 S C -0.528 173.852 174.600 -0.366 0.000 1.096 364 S CA -0.536 57.491 58.200 -0.288 0.000 1.095 364 S CB 0.963 64.048 63.200 -0.191 0.000 1.007 364 S HN 0.655 nan 8.310 nan 0.000 0.474 365 L N 3.206 124.173 121.223 -0.427 0.000 2.287 365 L HA 0.493 4.837 4.340 0.006 0.000 0.287 365 L C 0.030 176.807 176.870 -0.155 0.000 1.022 365 L CA -0.495 54.102 54.840 -0.405 0.000 0.814 365 L CB 1.391 43.080 42.059 -0.617 0.000 1.217 365 L HN 0.529 nan 8.230 nan 0.000 0.420 366 T N 0.973 115.567 114.554 0.067 0.000 2.902 366 T HA 0.354 4.707 4.350 0.006 0.000 0.283 366 T C -0.669 174.287 174.700 0.427 0.000 1.009 366 T CA -0.421 61.837 62.100 0.265 0.000 1.051 366 T CB 1.908 70.898 68.868 0.202 0.000 0.999 366 T HN 0.634 nan 8.240 nan 0.000 0.474 367 c N 4.335 123.199 118.600 0.440 0.000 2.432 367 c HA 0.687 5.261 4.570 0.006 0.000 0.334 367 c C -0.845 173.329 174.090 0.140 0.000 1.155 367 c CA -0.957 55.491 56.329 0.198 0.000 1.335 367 c CB -0.751 41.698 42.510 -0.101 0.000 1.964 367 c HN 0.874 nan 8.230 nan 0.000 0.444 368 L N 7.701 128.966 121.223 0.068 0.000 2.257 368 L HA 0.735 5.079 4.340 0.006 0.000 0.290 368 L C -0.735 176.071 176.870 -0.107 0.000 1.044 368 L CA 0.243 55.007 54.840 -0.125 0.000 0.810 368 L CB 1.294 43.310 42.059 -0.072 0.000 1.193 368 L HN 0.505 nan 8.230 nan 0.000 0.425 369 V N 6.251 126.114 119.914 -0.085 0.000 2.326 369 V HA 0.540 4.663 4.120 0.006 0.000 0.281 369 V C -0.118 176.105 176.094 0.214 0.000 1.015 369 V CA -0.574 61.705 62.300 -0.035 0.000 0.823 369 V CB 0.943 32.697 31.823 -0.114 0.000 1.009 369 V HN 0.894 nan 8.190 nan 0.000 0.436 370 K N 2.426 122.927 120.400 0.169 0.000 2.433 370 K HA 0.862 5.186 4.320 0.006 0.000 0.252 370 K C 0.577 177.305 176.600 0.212 0.000 1.015 370 K CA -0.288 56.150 56.287 0.251 0.000 0.860 370 K CB 1.988 34.562 32.500 0.124 0.000 1.359 370 K HN 0.874 nan 8.250 nan 0.000 0.452 371 G N 0.537 109.421 108.800 0.141 0.000 2.160 371 G HA2 -0.256 3.708 3.960 0.006 0.000 0.251 371 G HA3 -0.256 3.708 3.960 0.006 0.000 0.251 371 G C -0.394 174.601 174.900 0.158 0.000 1.008 371 G CA 0.693 45.855 45.100 0.102 0.000 0.724 371 G HN 0.673 nan 8.290 nan 0.000 0.514 372 F N -1.297 118.688 119.950 0.058 0.000 2.432 372 F HA 0.865 5.397 4.527 0.007 0.000 0.329 372 F C -0.332 175.619 175.800 0.251 0.000 1.076 372 F CA -2.634 55.357 58.000 -0.015 0.000 1.018 372 F CB 1.302 40.087 39.000 -0.357 0.000 1.201 372 F HN 0.137 nan 8.300 nan 0.000 0.489 373 Y N 3.531 124.064 120.300 0.388 0.000 2.436 373 Y HA 0.431 4.985 4.550 0.005 0.000 0.327 373 Y C -2.862 173.323 175.900 0.474 0.000 1.138 373 Y CA -2.226 56.125 58.100 0.418 0.000 1.042 373 Y CB 2.296 40.903 38.460 0.245 0.000 1.302 373 Y HN 0.542 nan 8.280 nan 0.000 0.439 374 P HA 0.106 nan 4.420 nan 0.000 0.289 374 P C 0.237 177.497 177.300 -0.067 0.000 1.299 374 P CA 0.067 62.785 63.100 -0.637 0.000 0.766 374 P CB 1.013 32.444 31.700 -0.448 0.000 1.226 375 S N -2.437 113.023 115.700 -0.400 0.000 2.555 375 S HA -0.037 4.437 4.470 0.006 0.000 0.230 375 S C 0.444 175.025 174.600 -0.031 0.000 0.978 375 S CA 0.182 58.144 58.200 -0.396 0.000 0.934 375 S CB -0.934 61.562 63.200 -1.172 0.000 0.766 375 S HN 0.337 nan 8.310 nan 0.000 0.533 376 D N 1.894 122.276 120.400 -0.030 0.000 2.363 376 D HA 0.399 5.043 4.640 0.006 0.000 0.263 376 D C -0.222 176.080 176.300 0.003 0.000 1.258 376 D CA 0.461 54.448 54.000 -0.021 0.000 0.907 376 D CB 0.697 41.486 40.800 -0.018 0.000 1.107 376 D HN 0.399 nan 8.370 nan 0.000 0.495 377 I N 0.061 120.612 120.570 -0.031 0.000 3.149 377 I HA 0.554 4.728 4.170 0.006 0.000 0.310 377 I C -1.797 174.270 176.117 -0.083 0.000 1.343 377 I CA -0.817 60.433 61.300 -0.083 0.000 0.955 377 I CB 2.075 39.906 38.000 -0.282 0.000 1.309 377 I HN 0.347 nan 8.210 nan 0.000 0.478 378 A N 4.153 126.916 122.820 -0.095 0.000 2.408 378 A HA 0.745 5.068 4.320 0.006 0.000 0.295 378 A C -1.925 175.600 177.584 -0.099 0.000 1.040 378 A CA -0.394 51.609 52.037 -0.058 0.000 0.707 378 A CB 1.622 20.610 19.000 -0.020 0.000 1.235 378 A HN 0.332 nan 8.150 nan 0.000 0.418 379 V N 2.686 122.543 119.914 -0.094 0.000 2.531 379 V HA 0.595 4.718 4.120 0.006 0.000 0.301 379 V C -0.267 175.696 176.094 -0.218 0.000 1.034 379 V CA -0.345 61.838 62.300 -0.195 0.000 0.865 379 V CB 1.557 33.255 31.823 -0.207 0.000 0.995 379 V HN 1.025 nan 8.190 nan 0.000 0.424 380 E N 2.499 122.504 120.200 -0.325 0.000 2.433 380 E HA 0.587 4.941 4.350 0.006 0.000 0.273 380 E C -1.808 174.538 176.600 -0.423 0.000 0.950 380 E CA -0.772 55.433 56.400 -0.326 0.000 0.796 380 E CB 2.721 32.419 29.700 -0.004 0.000 1.330 380 E HN 0.545 nan 8.360 nan 0.000 0.455 381 W N 0.945 122.064 121.300 -0.302 0.000 2.864 381 W HA 0.392 5.055 4.660 0.005 0.000 0.343 381 W C -0.345 176.212 176.519 0.064 0.000 1.109 381 W CA -0.268 57.015 57.345 -0.103 0.000 1.192 381 W CB 1.683 31.085 29.460 -0.096 0.000 1.426 381 W HN 0.481 nan 8.180 nan 0.000 0.529 382 E N 0.006 120.438 120.200 0.386 0.000 2.437 382 E HA 0.714 5.068 4.350 0.006 0.000 0.280 382 E C -1.667 175.089 176.600 0.261 0.000 1.044 382 E CA -1.138 55.428 56.400 0.276 0.000 0.826 382 E CB 1.991 31.795 29.700 0.172 0.000 1.358 382 E HN 0.117 nan 8.360 nan 0.000 0.459 383 S N 0.895 116.676 115.700 0.136 0.000 2.603 383 S HA 0.327 4.801 4.470 0.006 0.000 0.274 383 S C -0.985 173.592 174.600 -0.039 0.000 1.168 383 S CA -0.455 57.725 58.200 -0.032 0.000 0.963 383 S CB 0.361 63.431 63.200 -0.217 0.000 1.078 383 S HN 0.680 nan 8.310 nan 0.000 0.477 384 N N 2.879 121.545 118.700 -0.057 0.000 2.740 384 N HA -0.190 4.554 4.740 0.006 0.000 0.248 384 N C 0.874 176.384 175.510 0.001 0.000 1.062 384 N CA 1.508 54.537 53.050 -0.035 0.000 0.704 384 N CB -1.687 36.771 38.487 -0.049 0.000 0.968 384 N HN 1.645 nan 8.380 nan 0.000 0.547 385 G N -1.616 107.198 108.800 0.023 0.000 2.189 385 G HA2 -0.361 3.603 3.960 0.006 0.000 0.267 385 G HA3 -0.361 3.603 3.960 0.006 0.000 0.267 385 G C -0.112 174.816 174.900 0.048 0.000 0.975 385 G CA 0.752 45.874 45.100 0.037 0.000 0.644 385 G HN 0.470 nan 8.290 nan 0.000 0.537 386 Q N 0.720 120.551 119.800 0.052 0.000 2.256 386 Q HA 0.425 4.769 4.340 0.006 0.000 0.257 386 Q C -2.328 173.736 176.000 0.107 0.000 0.936 386 Q CA -1.974 53.869 55.803 0.067 0.000 0.903 386 Q CB 2.179 30.948 28.738 0.053 0.000 1.263 386 Q HN 0.305 nan 8.270 nan 0.000 0.440 387 P HA 0.071 nan 4.420 nan 0.000 0.271 387 P C -0.593 176.825 177.300 0.197 0.000 1.220 387 P CA -0.098 63.102 63.100 0.167 0.000 0.768 387 P CB 0.963 32.750 31.700 0.146 0.000 0.848 388 E N 3.376 123.741 120.200 0.276 0.000 2.109 388 E HA 0.160 4.514 4.350 0.006 0.000 0.278 388 E C 0.382 177.190 176.600 0.347 0.000 0.954 388 E CA -0.481 56.088 56.400 0.282 0.000 0.779 388 E CB 0.717 30.612 29.700 0.326 0.000 1.093 388 E HN 0.331 nan 8.360 nan 0.000 0.401 389 N N 1.641 120.464 118.700 0.204 0.000 2.336 389 N HA -0.056 4.688 4.740 0.006 0.000 0.189 389 N C 0.310 175.780 175.510 -0.065 0.000 1.113 389 N CA 0.146 53.251 53.050 0.092 0.000 0.858 389 N CB 0.109 38.609 38.487 0.021 0.000 0.970 389 N HN 0.265 nan 8.380 nan 0.000 0.471 390 N N 1.088 119.799 118.700 0.019 0.000 3.303 390 N HA 0.010 4.754 4.740 0.006 0.000 0.304 390 N C -1.283 174.201 175.510 -0.043 0.000 1.302 390 N CA -0.245 52.773 53.050 -0.054 0.000 1.213 390 N CB -0.523 37.939 38.487 -0.041 0.000 1.481 390 N HN 0.207 nan 8.380 nan 0.000 0.546 391 Y N -1.646 118.619 120.300 -0.060 0.000 2.609 391 Y HA 0.729 5.282 4.550 0.006 0.000 0.342 391 Y C -1.076 174.835 175.900 0.018 0.000 1.058 391 Y CA -1.261 56.799 58.100 -0.067 0.000 1.055 391 Y CB 1.192 39.619 38.460 -0.055 0.000 1.292 391 Y HN -0.272 nan 8.280 nan 0.000 0.476 392 K N 1.374 121.926 120.400 0.253 0.000 2.468 392 K HA 0.555 4.879 4.320 0.006 0.000 0.252 392 K C -1.545 175.232 176.600 0.296 0.000 0.932 392 K CA -0.713 55.681 56.287 0.178 0.000 0.794 392 K CB 2.314 34.857 32.500 0.073 0.000 1.241 392 K HN 0.930 nan 8.250 nan 0.000 0.428 393 T N 1.368 116.083 114.554 0.268 0.000 2.824 393 T HA 0.298 4.652 4.350 0.006 0.000 0.282 393 T C -0.036 174.763 174.700 0.165 0.000 0.993 393 T CA -0.647 61.601 62.100 0.247 0.000 0.967 393 T CB 1.368 70.389 68.868 0.256 0.000 0.960 393 T HN 0.650 nan 8.240 nan 0.000 0.441 394 T N 2.226 116.880 114.554 0.166 0.000 2.898 394 T HA 0.397 4.751 4.350 0.006 0.000 0.301 394 T C -2.319 172.432 174.700 0.084 0.000 1.049 394 T CA -1.395 60.778 62.100 0.120 0.000 1.095 394 T CB 0.152 69.107 68.868 0.145 0.000 0.976 394 T HN 0.270 nan 8.240 nan 0.000 0.539 395 P HA 0.316 nan 4.420 nan 0.000 0.274 395 P C -2.735 174.562 177.300 -0.005 0.000 1.246 395 P CA -1.727 61.388 63.100 0.025 0.000 0.795 395 P CB -0.816 30.894 31.700 0.017 0.000 1.006 396 P HA 0.071 nan 4.420 nan 0.000 0.268 396 P C -0.639 176.636 177.300 -0.041 0.000 1.204 396 P CA 0.361 63.438 63.100 -0.037 0.000 0.768 396 P CB 0.298 31.917 31.700 -0.135 0.000 0.842 397 V N 4.712 124.488 119.914 -0.230 0.000 2.459 397 V HA 0.226 4.350 4.120 0.006 0.000 0.295 397 V C 0.111 176.137 176.094 -0.113 0.000 1.029 397 V CA -0.900 61.255 62.300 -0.241 0.000 0.874 397 V CB 1.658 33.135 31.823 -0.577 0.000 0.985 397 V HN 0.365 nan 8.190 nan 0.000 0.438 398 L N 4.333 125.536 121.223 -0.034 0.000 2.369 398 L HA 0.380 4.724 4.340 0.006 0.000 0.279 398 L C 0.160 176.970 176.870 -0.100 0.000 1.108 398 L CA 0.667 55.327 54.840 -0.300 0.000 0.852 398 L CB 0.246 42.137 42.059 -0.280 0.000 1.169 398 L HN 0.666 nan 8.230 nan 0.000 0.452 399 D N 1.651 122.005 120.400 -0.077 0.000 2.383 399 D HA 0.122 4.765 4.640 0.006 0.000 0.248 399 D C 0.990 177.268 176.300 -0.036 0.000 1.170 399 D CA 0.464 54.504 54.000 0.067 0.000 0.977 399 D CB 1.664 42.528 40.800 0.106 0.000 1.120 399 D HN 0.686 nan 8.370 nan 0.000 0.481 400 S N -0.031 115.661 115.700 -0.013 0.000 2.547 400 S HA -0.151 4.323 4.470 0.006 0.000 0.235 400 S C 0.762 175.331 174.600 -0.050 0.000 0.980 400 S CA 0.605 58.786 58.200 -0.031 0.000 0.941 400 S CB -0.128 63.061 63.200 -0.018 0.000 0.763 400 S HN 0.537 nan 8.310 nan 0.000 0.532 401 D N -0.250 120.114 120.400 -0.061 0.000 2.402 401 D HA 0.286 4.930 4.640 0.006 0.000 0.216 401 D C 1.267 177.508 176.300 -0.100 0.000 1.128 401 D CA 0.308 54.269 54.000 -0.066 0.000 0.833 401 D CB -0.420 40.353 40.800 -0.046 0.000 0.971 401 D HN 0.453 nan 8.370 nan 0.000 0.503 402 G N 0.221 108.937 108.800 -0.140 0.000 2.157 402 G HA2 -0.265 3.699 3.960 0.006 0.000 0.248 402 G HA3 -0.265 3.699 3.960 0.006 0.000 0.248 402 G C 0.370 175.131 174.900 -0.232 0.000 0.979 402 G CA 0.501 45.483 45.100 -0.198 0.000 0.650 402 G HN 0.866 nan 8.290 nan 0.000 0.529 403 S N -0.856 114.725 115.700 -0.198 0.000 2.747 403 S HA 0.890 5.364 4.470 0.006 0.000 0.300 403 S C -0.324 174.046 174.600 -0.385 0.000 1.121 403 S CA -0.908 57.210 58.200 -0.136 0.000 0.995 403 S CB 2.002 65.187 63.200 -0.026 0.000 1.113 403 S HN 0.444 nan 8.310 nan 0.000 0.547 404 F N 0.638 120.378 119.950 -0.351 0.000 2.523 404 F HA 0.777 5.308 4.527 0.005 0.000 0.329 404 F C -0.193 175.132 175.800 -0.792 0.000 1.061 404 F CA -0.919 56.690 58.000 -0.652 0.000 0.967 404 F CB 1.893 40.276 39.000 -1.030 0.000 1.218 404 F HN 0.773 nan 8.300 nan 0.000 0.480 405 F N 1.602 121.379 119.950 -0.290 0.000 2.662 405 F HA 0.882 5.412 4.527 0.005 0.000 0.312 405 F C -2.119 173.764 175.800 0.138 0.000 1.113 405 F CA -1.470 56.508 58.000 -0.036 0.000 0.951 405 F CB 1.438 40.415 39.000 -0.038 0.000 1.344 405 F HN 0.406 nan 8.300 nan 0.000 0.462 406 L N 0.011 121.384 121.223 0.250 0.000 2.720 406 L HA 0.738 5.082 4.340 0.006 0.000 0.261 406 L C -2.382 174.591 176.870 0.171 0.000 1.046 406 L CA -1.459 53.458 54.840 0.128 0.000 0.886 406 L CB 1.455 43.616 42.059 0.170 0.000 1.493 406 L HN 0.763 nan 8.230 nan 0.000 0.407 407 Y N -0.578 119.860 120.300 0.230 0.000 2.477 407 Y HA 0.783 5.336 4.550 0.006 0.000 0.347 407 Y C -0.084 175.929 175.900 0.189 0.000 0.981 407 Y CA -0.381 57.851 58.100 0.221 0.000 1.033 407 Y CB 2.575 41.169 38.460 0.224 0.000 1.245 407 Y HN 0.812 nan 8.280 nan 0.000 0.455 408 S N 3.116 119.050 115.700 0.390 0.000 2.532 408 S HA 0.542 5.016 4.470 0.006 0.000 0.299 408 S C -1.361 173.510 174.600 0.452 0.000 1.105 408 S CA -0.807 57.633 58.200 0.400 0.000 1.018 408 S CB 0.725 64.148 63.200 0.372 0.000 1.021 408 S HN 0.620 nan 8.310 nan 0.000 0.483 409 K N 4.289 124.872 120.400 0.305 0.000 2.413 409 K HA 0.553 4.877 4.320 0.006 0.000 0.257 409 K C -1.586 174.947 176.600 -0.110 0.000 0.946 409 K CA -0.790 55.550 56.287 0.087 0.000 0.823 409 K CB 1.130 33.654 32.500 0.040 0.000 1.109 409 K HN 0.528 nan 8.250 nan 0.000 0.427 410 L N 3.477 124.382 121.223 -0.530 0.000 2.307 410 L HA 0.471 4.815 4.340 0.006 0.000 0.284 410 L C -1.066 175.509 176.870 -0.491 0.000 1.023 410 L CA 0.275 54.685 54.840 -0.716 0.000 0.810 410 L CB 1.912 43.036 42.059 -1.558 0.000 1.231 410 L HN 0.604 nan 8.230 nan 0.000 0.423 411 T N 5.488 119.854 114.554 -0.313 0.000 2.758 411 T HA 0.665 5.018 4.350 0.006 0.000 0.285 411 T C -0.347 174.219 174.700 -0.223 0.000 0.981 411 T CA -0.370 61.584 62.100 -0.245 0.000 0.965 411 T CB 1.026 69.803 68.868 -0.152 0.000 0.927 411 T HN 0.588 nan 8.240 nan 0.000 0.448 412 V N -0.105 119.663 119.914 -0.244 0.000 3.158 412 V HA 0.698 4.822 4.120 0.006 0.000 0.311 412 V C -0.877 175.170 176.094 -0.079 0.000 1.181 412 V CA -1.394 60.806 62.300 -0.166 0.000 1.054 412 V CB 1.831 33.487 31.823 -0.278 0.000 1.085 412 V HN 0.503 nan 8.190 nan 0.000 0.446 413 D N 1.242 121.643 120.400 0.002 0.000 2.351 413 D HA 0.211 4.855 4.640 0.006 0.000 0.251 413 D C 0.939 177.286 176.300 0.078 0.000 1.137 413 D CA 0.114 54.135 54.000 0.035 0.000 0.879 413 D CB 1.716 42.549 40.800 0.056 0.000 1.181 413 D HN 0.817 nan 8.370 nan 0.000 0.448 414 K N 1.705 122.146 120.400 0.069 0.000 2.127 414 K HA -0.255 4.069 4.320 0.006 0.000 0.208 414 K C 1.620 178.319 176.600 0.165 0.000 1.047 414 K CA 1.797 58.159 56.287 0.124 0.000 0.927 414 K CB 0.092 32.645 32.500 0.088 0.000 0.716 414 K HN 0.452 nan 8.250 nan 0.000 0.450 415 S N 0.864 116.634 115.700 0.117 0.000 2.359 415 S HA -0.239 4.235 4.470 0.006 0.000 0.222 415 S C 1.905 176.588 174.600 0.137 0.000 1.038 415 S CA 1.323 59.584 58.200 0.103 0.000 1.051 415 S CB -0.671 62.574 63.200 0.076 0.000 0.944 415 S HN 0.411 nan 8.310 nan 0.000 0.433 416 R N 0.190 120.799 120.500 0.182 0.000 2.115 416 R HA -0.158 4.186 4.340 0.006 0.000 0.239 416 R C 2.284 178.792 176.300 0.347 0.000 1.133 416 R CA 1.856 58.118 56.100 0.269 0.000 0.935 416 R CB -0.765 29.771 30.300 0.393 0.000 0.853 416 R HN 0.730 nan 8.270 nan 0.000 0.433 417 W N 2.130 123.539 121.300 0.182 0.000 2.335 417 W HA -0.273 4.391 4.660 0.008 0.000 0.311 417 W C 1.909 178.499 176.519 0.119 0.000 1.213 417 W CA 1.601 59.044 57.345 0.165 0.000 1.274 417 W CB -0.174 29.303 29.460 0.029 0.000 1.148 417 W HN 0.187 nan 8.180 nan 0.000 0.498 418 Q N 0.662 120.477 119.800 0.025 0.000 2.096 418 Q HA -0.271 4.073 4.340 0.006 0.000 0.204 418 Q C 2.317 178.242 176.000 -0.125 0.000 0.982 418 Q CA 2.465 58.216 55.803 -0.087 0.000 0.850 418 Q CB -0.644 28.119 28.738 0.041 0.000 0.901 418 Q HN 0.401 nan 8.270 nan 0.000 0.422 419 Q N -1.462 118.309 119.800 -0.048 0.000 2.561 419 Q HA 0.002 4.346 4.340 0.006 0.000 0.217 419 Q C 0.834 176.782 176.000 -0.087 0.000 0.980 419 Q CA 0.629 56.404 55.803 -0.046 0.000 0.927 419 Q CB 0.097 28.835 28.738 -0.000 0.000 0.980 419 Q HN 0.603 nan 8.270 nan 0.000 0.525 420 G N 0.687 109.391 108.800 -0.160 0.000 2.176 420 G HA2 -0.290 3.673 3.960 0.006 0.000 0.253 420 G HA3 -0.290 3.673 3.960 0.006 0.000 0.253 420 G C -0.165 174.663 174.900 -0.120 0.000 0.979 420 G CA 0.002 44.994 45.100 -0.180 0.000 0.641 420 G HN 0.399 nan 8.290 nan 0.000 0.530 421 N N -0.328 118.331 118.700 -0.068 0.000 2.345 421 N HA 0.320 5.064 4.740 0.006 0.000 0.243 421 N C 0.386 175.808 175.510 -0.146 0.000 1.246 421 N CA 0.816 53.788 53.050 -0.131 0.000 0.863 421 N CB 0.767 39.148 38.487 -0.176 0.000 1.096 421 N HN 0.216 nan 8.380 nan 0.000 0.446 422 V N 3.507 123.278 119.914 -0.239 0.000 2.370 422 V HA 0.396 4.520 4.120 0.006 0.000 0.279 422 V C -0.436 175.520 176.094 -0.230 0.000 1.029 422 V CA -0.366 61.871 62.300 -0.105 0.000 0.870 422 V CB -0.113 31.687 31.823 -0.039 0.000 0.984 422 V HN 0.440 nan 8.190 nan 0.000 0.451 423 F N 1.794 121.869 119.950 0.209 0.000 2.522 423 F HA 0.726 5.257 4.527 0.007 0.000 0.324 423 F C 0.593 176.562 175.800 0.282 0.000 1.077 423 F CA -0.330 57.831 58.000 0.268 0.000 0.944 423 F CB 2.304 41.500 39.000 0.326 0.000 1.175 423 F HN 0.387 nan 8.300 nan 0.000 0.468 424 S N 0.545 116.522 115.700 0.461 0.000 2.549 424 S HA 0.434 4.908 4.470 0.006 0.000 0.280 424 S C -1.629 172.942 174.600 -0.049 0.000 1.109 424 S CA -0.664 57.656 58.200 0.199 0.000 0.905 424 S CB 1.960 65.214 63.200 0.089 0.000 1.081 424 S HN 0.762 nan 8.310 nan 0.000 0.477 425 c N 3.455 121.802 118.600 -0.422 0.000 2.251 425 c HA 0.683 5.257 4.570 0.006 0.000 0.323 425 c C 0.075 173.834 174.090 -0.552 0.000 1.241 425 c CA -0.396 55.396 56.329 -0.894 0.000 1.601 425 c CB -1.234 40.662 42.510 -1.024 0.000 2.251 425 c HN 0.810 nan 8.230 nan 0.000 0.488 426 S N 4.388 119.797 115.700 -0.485 0.000 2.457 426 S HA 0.615 5.089 4.470 0.006 0.000 0.289 426 S C -0.411 173.945 174.600 -0.407 0.000 1.163 426 S CA -0.505 57.449 58.200 -0.410 0.000 1.078 426 S CB 1.261 64.369 63.200 -0.154 0.000 0.987 426 S HN 0.663 nan 8.310 nan 0.000 0.482 427 V N 4.652 124.285 119.914 -0.470 0.000 2.604 427 V HA 0.491 4.615 4.120 0.006 0.000 0.305 427 V C -0.417 175.541 176.094 -0.228 0.000 1.043 427 V CA -0.549 61.550 62.300 -0.335 0.000 0.888 427 V CB 1.803 33.416 31.823 -0.351 0.000 0.995 427 V HN 0.861 nan 8.190 nan 0.000 0.429 428 M N 4.326 123.874 119.600 -0.087 0.000 2.190 428 M HA 0.581 5.065 4.480 0.006 0.000 0.312 428 M C -1.187 175.128 176.300 0.026 0.000 0.990 428 M CA -0.347 54.981 55.300 0.047 0.000 0.927 428 M CB 1.539 34.199 32.600 0.099 0.000 1.571 428 M HN 0.906 nan 8.290 nan 0.000 0.427 429 H N 0.469 119.498 119.070 -0.068 0.000 3.085 429 H HA 0.151 4.711 4.556 0.006 0.000 0.356 429 H C 0.226 175.496 175.328 -0.096 0.000 1.178 429 H CA -0.443 55.536 56.048 -0.116 0.000 1.214 429 H CB 1.499 31.167 29.762 -0.157 0.000 1.881 429 H HN 0.784 nan 8.280 nan 0.000 0.538 430 E N 2.688 122.534 120.200 -0.591 0.000 2.160 430 E HA -0.174 4.180 4.350 0.006 0.000 0.195 430 E C 1.232 177.862 176.600 0.051 0.000 0.991 430 E CA 1.350 57.474 56.400 -0.461 0.000 0.810 430 E CB -0.021 29.428 29.700 -0.418 0.000 0.742 430 E HN 0.463 nan 8.360 nan 0.000 0.466 431 A N 0.954 123.902 122.820 0.213 0.000 2.208 431 A HA 0.187 4.511 4.320 0.006 0.000 0.209 431 A C 1.065 178.808 177.584 0.265 0.000 1.161 431 A CA -0.042 52.180 52.037 0.308 0.000 0.782 431 A CB -0.247 18.991 19.000 0.397 0.000 0.816 431 A HN 0.170 nan 8.150 nan 0.000 0.477 432 L N -0.514 120.870 121.223 0.270 0.000 2.439 432 L HA 0.214 4.558 4.340 0.006 0.000 0.261 432 L C 0.678 177.673 176.870 0.208 0.000 1.153 432 L CA -0.829 54.128 54.840 0.196 0.000 0.808 432 L CB 0.463 42.613 42.059 0.152 0.000 1.126 432 L HN 0.467 nan 8.230 nan 0.000 0.460 433 H N 3.467 122.590 119.070 0.088 0.000 2.975 433 H HA 0.026 4.586 4.556 0.006 0.000 0.303 433 H C 0.337 175.697 175.328 0.054 0.000 1.023 433 H CA 0.292 56.375 56.048 0.058 0.000 1.473 433 H CB 0.096 29.880 29.762 0.037 0.000 1.498 433 H HN 0.537 nan 8.280 nan 0.000 0.549 434 N N 3.712 122.145 118.700 -0.445 0.000 2.800 434 N HA -0.260 4.484 4.740 0.006 0.000 0.250 434 N C -0.409 175.017 175.510 -0.140 0.000 1.078 434 N CA 1.409 54.208 53.050 -0.419 0.000 0.804 434 N CB -1.988 36.276 38.487 -0.373 0.000 1.135 434 N HN 1.037 nan 8.380 nan 0.000 0.565 435 H N -3.795 115.281 119.070 0.010 0.000 2.921 435 H HA -0.257 4.303 4.556 0.007 0.000 0.281 435 H C -0.311 175.109 175.328 0.154 0.000 1.165 435 H CA 1.401 57.487 56.048 0.064 0.000 1.151 435 H CB -1.435 28.347 29.762 0.034 0.000 1.311 435 H HN 0.595 nan 8.280 nan 0.000 0.361 436 Y N -0.659 119.682 120.300 0.067 0.000 2.597 436 Y HA 0.533 5.087 4.550 0.007 0.000 0.340 436 Y C -0.499 175.409 175.900 0.014 0.000 1.097 436 Y CA -0.254 57.859 58.100 0.022 0.000 1.037 436 Y CB 2.727 41.186 38.460 -0.001 0.000 1.305 436 Y HN 0.108 nan 8.280 nan 0.000 0.463 437 T N 3.520 117.742 114.554 -0.553 0.000 3.128 437 T HA 0.291 4.645 4.350 0.006 0.000 0.363 437 T C -2.110 172.218 174.700 -0.620 0.000 1.610 437 T CA -0.578 61.290 62.100 -0.387 0.000 1.126 437 T CB 1.396 70.138 68.868 -0.210 0.000 1.416 437 T HN 0.706 nan 8.240 nan 0.000 0.480 438 Q N 1.877 121.458 119.800 -0.366 0.000 2.375 438 Q HA 0.667 5.011 4.340 0.006 0.000 0.271 438 Q C -1.505 174.390 176.000 -0.174 0.000 1.074 438 Q CA -1.068 54.557 55.803 -0.297 0.000 0.808 438 Q CB 2.257 30.902 28.738 -0.155 0.000 1.327 438 Q HN 0.279 nan 8.270 nan 0.000 0.441 439 K N 0.937 121.234 120.400 -0.173 0.000 2.463 439 K HA 0.349 4.673 4.320 0.006 0.000 0.255 439 K C -1.159 175.425 176.600 -0.027 0.000 0.942 439 K CA -0.310 55.921 56.287 -0.093 0.000 0.814 439 K CB 1.786 34.216 32.500 -0.116 0.000 1.122 439 K HN 0.627 nan 8.250 nan 0.000 0.425 440 S N 2.527 118.252 115.700 0.043 0.000 2.610 440 S HA 0.671 5.145 4.470 0.006 0.000 0.273 440 S C -0.664 174.050 174.600 0.191 0.000 1.274 440 S CA -0.852 57.418 58.200 0.117 0.000 1.023 440 S CB 1.119 64.376 63.200 0.094 0.000 0.962 440 S HN 0.398 nan 8.310 nan 0.000 0.523 441 L N 2.062 123.467 121.223 0.302 0.000 2.482 441 L HA 0.701 5.045 4.340 0.006 0.000 0.269 441 L C -0.468 176.715 176.870 0.522 0.000 0.967 441 L CA 0.475 55.562 54.840 0.412 0.000 0.851 441 L CB 1.369 43.712 42.059 0.474 0.000 1.242 441 L HN 1.191 nan 8.230 nan 0.000 0.404 442 S N 3.338 119.259 115.700 0.369 0.000 2.714 442 S HA 0.773 5.247 4.470 0.006 0.000 0.280 442 S C -1.346 173.187 174.600 -0.113 0.000 1.200 442 S CA -0.942 57.295 58.200 0.062 0.000 0.900 442 S CB 0.645 63.862 63.200 0.028 0.000 1.235 442 S HN 0.369 nan 8.310 nan 0.000 0.512 443 L N 0.000 121.044 121.223 -0.298 0.000 2.949 443 L HA 0.000 4.344 4.340 0.006 0.000 0.249 443 L CA 0.000 54.714 54.840 -0.210 0.000 0.813 443 L CB 0.000 41.857 42.059 -0.336 0.000 0.961 443 L HN 0.000 nan 8.230 nan 0.000 0.502